Compound Detail
CHEMBL2398486
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Basic Information
| ChEMBL ID | CHEMBL2398486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLXYHOBIHWLDSZ-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
0.05
ALogP
9
HBA
1
HBD
117.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.92
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.92 | 7.92 | 12.0 | 3 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.72 | 6.71 | 192.0 | 3 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expre... | 23789814 |
| Adenosine receptor A2a | Ki | = | 12.0 | nM | 7.92 | Inhibition of human recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A2a | Ki | = | 12.0 | nM | 7.92 | Competition Binding Assay: The protein concentration of membrane suspension was ... | - |
| Adenosine receptor A1 | Ki | = | 192.0 | nM | 6.72 | Inhibition of human recombinant adenosine A1 receptor | 24164628 |
| Adenosine receptor A1 | Ki | = | 197.0 | nM | 6.71 | Competition Binding Assay: Competition binding experiments have been performed i... | - |
| Adenosine receptor A1 | Ki | = | 200.0 | nM | 6.7 | Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed... | 23789814 |
| Adenosine receptor A2a | IC50 | = | 990.0 | nM | 6.0 | Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells as... | 23789814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23789814 | 10.1021/jm400491x | Adenosine receptor A2a | 3 |
| 23789814 | 10.1021/jm400491x | Mus musculus | 2 |
| 23789814 | 10.1021/jm400491x | Adenosine receptor A3 | 2 |
| 23789814 | 10.1021/jm400491x | Adenosine receptor A1 | 2 |
| 24164628 | 10.1021/jm4011669 | Unchecked | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2b | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2a | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine